2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide

C15H16I3N3O2 — CID 19777517

IUPAC2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
SMILESC=CCNC(=O)c1c(I)c(NC)c(I)c(C(=O)NCC=C)c1I
InChIInChI=1S/C15H16I3N3O2/c1-4-6-20-14(22)8-10(16)9(15(23)21-7-5-2)12(18)13(19-3)11(8)17/h4-5,19H,1-2,6-7H2,3H3,(H,20,22)(H,21,23)
InChIKeyJWTPNOIMQWVDPG-UHFFFAOYSA-N
MW651.02 g/mol
LogP3.37
Rot. Bonds7

About 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide

2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide (PubChem CID 19777517) has the molecular formula C15H16I3N3O2 and a molecular weight of 651.02 g/mol. Its IUPAC name is 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
PubChem CID19777517
Molecular FormulaC15H16I3N3O2
Molecular Weight651.02 g/mol
Exact Mass650.84
IUPAC Name2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
SMILESC=CCNC(=O)c1c(I)c(NC)c(I)c(C(=O)NCC=C)c1I
InChIInChI=1S/C15H16I3N3O2/c1-4-6-20-14(22)8-10(16)9(15(23)21-7-5-2)12(18)13(19-3)11(8)17/h4-5,19H,1-2,6-7H2,3H3,(H,20,22)(H,21,23)
InChIKeyJWTPNOIMQWVDPG-UHFFFAOYSA-N
XLogP3.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.02
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
3-acetyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 150214278
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510
2,6-dimethoxy-N-prop-2-enylbenzamide
CID 3569670
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide
CID 158781293
5-methyl-N-prop-2-enyl-2H-triazole-4-carboxamide
CID 110691624
2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 53410796
3-(methylamino)-2-oxo-N-prop-2-enylpropanamide
CID 143353566
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
3-formyl-2,4,6-triiodo-5-(methylamino)benzoic acid
CID 151716217

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
The IUPAC name of 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide (CID 19777517) is 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide is C=CCNC(=O)c1c(I)c(NC)c(I)c(C(=O)NCC=C)c1I.
What is the InChIKey of 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
The InChIKey is JWTPNOIMQWVDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16I3N3O2/c1-4-6-20-14(22)8-10(16)9(15(23)21-7-5-2)12(18)13(19-3)11(8)17/h4-5,19H,1-2,6-7H2,3H3,(H,20,22)(H,21,23).
What are the key properties of 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide has a molecular weight of 651.02 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-5-(methylamino)-1-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 19777517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).